3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide

C30H29ClFN5O4S — CID 69115258

About 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide

3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide (PubChem CID 69115258) has the molecular formula C30H29ClFN5O4S and a molecular weight of 610.11 g/mol. Its IUPAC name is 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide
• PubChem CID: 69115258
• Molecular Formula: C30H29ClFN5O4S
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.16
• IUPAC Name: 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide
• SMILES: CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(-c4ccc(C)c(S(N)(=O)=O)c4Cl)cc3)nc21
• InChI: InChI=1S/C30H29ClFN5O4S/c1-3-4-15-36-28-26(29(38)37(30(36)39)17-21-7-5-6-8-23(21)32)34-24(35-28)16-19-10-12-20(13-11-19)22-14-9-18(2)27(25(22)31)42(33,40)41/h5-14H,3-4,15-17H2,1-2H3,(H,34,35)(H2,33,40,41)
• InChIKey: KAQPSRWLVLTUMF-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 132.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide?

The IUPAC name of 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide (CID 69115258) is 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide.

What is the SMILES notation for 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide?

The canonical SMILES for 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide is CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(-c4ccc(C)c(S(N)(=O)=O)c4Cl)cc3)nc21.

What is the InChIKey of 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide?

The InChIKey is KAQPSRWLVLTUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O4S/c1-3-4-15-36-28-26(29(38)37(30(36)39)17-21-7-5-6-8-23(21)32)34-24(35-28)16-19-10-12-20(13-11-19)22-14-9-18(2)27(25(22)31)42(33,40)41/h5-14H,3-4,15-17H2,1-2H3,(H,34,35)(H2,33,40,41).

What are the key properties of 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide?

3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide has a molecular weight of 610.11 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide is sourced from PubChem (CID 69115258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).